5991-0719 Screening compound: 3-(4-ethoxy-3-methoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5991-0719 Screening compound: 3-(4-ethoxy-3-methoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5991-0719 Screening compound: 3-(4-ethoxy-3-methoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0719
3-(4-ethoxy-3-methoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5991-0719

Molecular Formula

C31H34N2O6 (C31 H34 N2 O6)

Compound Name

3-(4-ethoxy-3-methoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

14-(4-ethoxy-3-methoxyphenyl)-10-(234-trimethoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CCOc(ccc(C(C1)CC(Nc(cccc2)c2NC2c(ccc(OC)c3OC)c3OC)=C2C1=O)c1)c1OC

InChI

InChI=1S/C31H34N2O6/c1-6-39-25-13-11-18(17-27(25)36-3)19-15-23-28(24(34)16-19)29(33-22-10-8-7-9-21(22)32-23)20-12-14-26(35-2)31(38-5)30(20)37-4/h7-14,17,19,29,32-33H,6,15-16H2,1-5H3

InChI Key

NNWMFSOQZGQOOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489334

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

530.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.126

Distribution Coefficient, logD

5.110

Water Solubility, LogSw

-4.99

Polar Surface Area

74.382

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.51

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.30

References: we are preparing a list of scientific research reports with 5991-0719 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0719?
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What is the minimum amount of 5991-0719 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0719
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0719
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5991-0719 available by request